Optimized structures of selected stationary points on the potential energy surface of the HC3N + CN reaction
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https://zenodo.org/record/8371995
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资源简介：
This Zip file contains the cartesian coordinates of optimized stationary points of the HC3N + CN potential energy surface published in our article “Semiempirical Potential in Kinetics Calculations on the HC3N + CN Reaction” (Molecules 2022, 27(7), 2297), that can be found in https://doi.org/10.3390/molecules27072297 .
All calculations have been performed with Gaussian 09, Revision D.01.
All structures have been optimized at M06-2X/6-311+G(d,p) level of theory.
创建时间：
2023-10-18
